(E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide

C12H18N2O2S — CID 163460313

IUPAC(E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide
SMILESC=Cc1[nH]c(=S)oc1/C=C(\CC)[N+](C)([O-])CC
InChIInChI=1S/C12H18N2O2S/c1-5-9(14(4,15)7-3)8-11-10(6-2)13-12(17)16-11/h6,8H,2,5,7H2,1,3-4H3,(H,13,17)/b9-8+
InChIKeyBNZZQMWPFMFGRY-CMDGGOBGSA-N
MW254.35 g/mol
LogP3.70
Rot. Bonds5

About (E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide

(E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide (PubChem CID 163460313) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide.

Molecular Properties

Compound Name(E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide
PubChem CID163460313
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide
SMILESC=Cc1[nH]c(=S)oc1/C=C(\CC)[N+](C)([O-])CC
InChIInChI=1S/C12H18N2O2S/c1-5-9(14(4,15)7-3)8-11-10(6-2)13-12(17)16-11/h6,8H,2,5,7H2,1,3-4H3,(H,13,17)/b9-8+
InChIKeyBNZZQMWPFMFGRY-CMDGGOBGSA-N
XLogP3.70
TPSA51.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide?
The IUPAC name of (E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide (CID 163460313) is (E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide.
What is the SMILES notation for (E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide?
The canonical SMILES for (E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide is C=Cc1[nH]c(=S)oc1/C=C(\CC)[N+](C)([O-])CC.
What is the InChIKey of (E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide?
The InChIKey is BNZZQMWPFMFGRY-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-5-9(14(4,15)7-3)8-11-10(6-2)13-12(17)16-11/h6,8H,2,5,7H2,1,3-4H3,(H,13,17)/b9-8+.
What are the key properties of (E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide?
(E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide has a molecular weight of 254.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethenyl-2-sulfanylidene-3H-1,3-oxazol-5-yl)-N-ethyl-N-methylbut-1-en-2-amine oxide is sourced from PubChem (CID 163460313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).